Information card for entry 2202820

Structure parameters

• Chemical name: Ethyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)benzoate
• Formula: C13 H11 N O4
• Calculated formula: C13 H11 N O4
• SMILES: O=C1N(C(=O)C=C1)c1ccc(cc1)C(=O)OCC
• Title of publication: Ethyl 4-(2,5-dioxo-2,5-dihydro-1<i>H</i>-pyrrol-1-yl)benzoate
• Authors of publication: Vasu; K. A. Nirmala; Deepak Chopra; M. Vishwas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1549 - o1550
• a: 12.028 ± 0.006 Å
• b: 7.358 ± 0.004 Å
• c: 13.561 ± 0.007 Å
• α: 90°
• β: 96.364 ± 0.007°
• γ: 90°
• Cell volume: 1192.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes